(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide

C19H18N2O3 — CID 35635544

IUPAC(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C19H18N2O3/c1-23-17-9-8-15(18(11-17)24-2)10-16(12-20)19(22)21-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H,21,22)/b16-10+
InChIKeyXCZIBTMTZQIFGR-MHWRWJLKSA-N
MW322.36 g/mol
LogP2.93
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 35635544) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID35635544
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)c(OC)c1
InChIInChI=1S/C19H18N2O3/c1-23-17-9-8-15(18(11-17)24-2)10-16(12-20)19(22)21-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H,21,22)/b16-10+
InChIKeyXCZIBTMTZQIFGR-MHWRWJLKSA-N
XLogP2.93
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 35635544) is (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)c(OC)c1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is XCZIBTMTZQIFGR-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-17-9-8-15(18(11-17)24-2)10-16(12-20)19(22)21-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H,21,22)/b16-10+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 322.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 35635544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).